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Active Sites of Pd-Doped Flat and Stepped Cu(111) Surfaces for H2 Dissociation in Heterogeneous Catalytic Hydrogenation

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† Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, Anhui, P. R. China
‡ Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, S-106 91 Stockholm, Sweden
*E-mail: [email protected]
Cite this: ACS Catal. 2013, 3, 6, 1245–1252
Publication Date (Web):April 26, 2013
https://doi.org/10.1021/cs400267x
Copyright © 2013 American Chemical Society
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    Abstract

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    It has been shown in recent experiments that the Cu(111) surface doped by a small amount of Pd atoms can exhibit excellent catalytic performance toward the dissociation of H2 molecules. Here we performed systematic first-principles calculations to investigate the corresponding mechanism. Our results clearly demonstrate that a very small number of Pd atoms in the subsurface layer can effectively reduce the energy barrier of H2 dissociation, making the ensembles composed of the surface and contiguous subsurface Pd atoms as the active sites. The catalytic activity can be further improved if the Pd atoms are doped in the stepped Cu surfaces. The impact of the subsurface Pd atoms comes from an enhanced surface–adsorbate interaction caused by adjusting the electronic structure of the substrate. The important role played by the subsurface atoms offers an efficient approach to finely tune the surface activity by a very limited number of atoms. Our findings should be very useful for understanding and improving the catalytic properties of alloy systems for the industrially important hydrogenation reactions.

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    A figure of the initial orientation of the H2 molecule in the AIMD simulations. This material is available free of charge via the Internet at http://pubs.acs.org.

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